1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide

C21H29N9O3 — CID 46500251

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 46500251) has the molecular formula C21H29N9O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 46500251
• Molecular Formula: C21H29N9O3
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.24
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccccc2OCC)nnn1-c1nonc1N
• InChI: InChI=1S/C21H29N9O3/c1-4-11-29(12-5-2)14-16-18(24-28-30(16)20-19(22)26-33-27-20)21(31)25-23-13-15-9-7-8-10-17(15)32-6-3/h7-10,13H,4-6,11-12,14H2,1-3H3,(H2,22,26)(H,25,31)/b23-13+
• InChIKey: HHVZGRBENMPWCM-YDZHTSKRSA-N
• XLogP: 2.02
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 46500251) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide is CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccccc2OCC)nnn1-c1nonc1N.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide?

The InChIKey is HHVZGRBENMPWCM-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H29N9O3/c1-4-11-29(12-5-2)14-16-18(24-28-30(16)20-19(22)26-33-27-20)21(31)25-23-13-15-9-7-8-10-17(15)32-6-3/h7-10,13H,4-6,11-12,14H2,1-3H3,(H2,22,26)(H,25,31)/b23-13+.

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.02, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dipropylamino)methyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 46500251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).